4.7 Article

Improved quantitative crystal-structure comparison using powder diffractograms via anisotropic volume correction

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Multidisciplinary

A survey of thermal expansion coefficients for organic molecular crystals in the Cambridge Structural Database

Andrew D. Bond

Summary: The study utilizes the CSD database to investigate the thermal expansion coefficients of organic molecular crystals. It shows a linear relationship between unit-cell volume and temperature in the range of 90-300K, with a distribution of volumetric expansion coefficients in the full set similar to that of a selected subset. Unreliable data mainly contribute to the excess population in the tails of the distribution.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2021)

Article Chemistry, Inorganic & Nuclear

Heisenberg Spin Chains via Chalcogen Bonding: Noncovalent S•••O Contacts Enable Long-Range Magnetic Order

R. Alex Mayo et al.

Summary: A new radical ligand has been reported, with two crystal polymorphs identified. The self-assembly of Mn(II) metal ions with the ligand leads to a linear arrangement of three Mn(II) units bridged by two radical ligands. Magnetic measurements indicate effective ferromagnetic interactions along the supramolecular chain involving noncovalent S center dot center dot center dot O contacts.

INORGANIC CHEMISTRY (2021)

Article Chemistry, Multidisciplinary

Mercury 4.0: from visualization to analysis, design and prediction

Clare F. Macrae et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2020)

Article Chemistry, Multidisciplinary

Systematic Finite-Temperature Reduction of Crystal Energy Landscapes

Nicholas F. Francia et al.

CRYSTAL GROWTH & DESIGN (2020)

Article Chemistry, Physical

Free-energy landscape of polymer-crystal polymorphism

Chan Liu et al.

SOFT MATTER (2020)

Review Nanoscience & Nanotechnology

Structure prediction drives materials discovery

Artem R. Oganov et al.

NATURE REVIEWS MATERIALS (2019)

Article Chemistry, Multidisciplinary

Exploring the Multi-minima Behavior of Small Molecule Crystal Polymorphs at Finite Temperature

Eric C. Dybeck et al.

CRYSTAL GROWTH & DESIGN (2019)

Article Chemistry, Multidisciplinary

A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs

Rajni M. Bhardwaj et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

Article Chemistry, Multidisciplinary

Selling reduction versus Niggli reduction for crystallographic lattices

Lawrence C. Andrews et al.

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2019)

Article Chemistry, Multidisciplinary

Computational polymorph screening reveals late-appearing and poorly-soluble form of rotigotine

Majid Mortazavi et al.

COMMUNICATIONS CHEMISTRY (2019)

Article Chemistry, Physical

How many ritonavir cases are there still out there?

Marcus A. Neumann et al.

FARADAY DISCUSSIONS (2018)

Article Chemistry, Physical

Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction

Luc M. LeBlanc et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Physical

How many ritonavir cases are there still out there?

Marcus A. Neumann et al.

FARADAY DISCUSSIONS (2018)

Article Multidisciplinary Sciences

Functional materials discovery using energy-structure-function maps

Angeles Pulido et al.

NATURE (2017)

Editorial Material Chemistry, Physical

Designed and then realized

Gregory J. O. Beran

NATURE MATERIALS (2017)

Article Chemistry, Multidisciplinary

Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality

Ying Yang et al.

ACS NANO (2017)

Article Chemistry, Multidisciplinary

Can computed crystal energy landscapes help understand pharmaceutical solids?

Sarah L. Price et al.

CHEMICAL COMMUNICATIONS (2016)

Review Chemistry, Multidisciplinary

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

Gregory J. O. Beran

CHEMICAL REVIEWS (2016)

Article Chemistry, Physical

Modelling temperature-dependent properties of polymorphic organic molecular crystals

Jonas Nyman et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Article Chemistry, Multidisciplinary

Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics

Elia Schneider et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)

Article Chemistry, Multidisciplinary

How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?

Yonaton N. Heit et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)

Article Chemistry, Multidisciplinary

Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole

Farren Curtis et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)

Article Chemistry, Multidisciplinary

Polymorph crystal packing effects on charge transfer emission in the solid state

Xiaoyan He et al.

CHEMICAL SCIENCE (2015)

Article Computer Science, Interdisciplinary Applications

CRITIC2: A program for real-space analysis of quantum chemical interactions in solids

A. Otero-de-la-Roza et al.

COMPUTER PHYSICS COMMUNICATIONS (2014)

Article Chemistry, Multidisciplinary

Corrected small basis set Hartree-Fock method for large systems

Rebecca Sure et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

Article Chemistry, Multidisciplinary

Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test

David A. Bardwell et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2011)

Article Chemistry, Physical

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

Sarah L. Price et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Article Chemistry, Multidisciplinary

Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test

Graeme M. Day et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2009)

Article Chemistry, Multidisciplinary

A major advance in crystal structure prediction

Marcus A. Neumann et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)

Review Chemistry, Physical

Crystal structure prediction from first principles

Scott M. Woodley et al.

NATURE MATERIALS (2008)

Article Chemistry, Multidisciplinary

Searching the Cambridge Structural Database for polymorphs

J van de Streek et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2005)

Article Chemistry, Multidisciplinary

A third blind test of crystal structure prediction

GM Day et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2005)

Article Chemistry, Multidisciplinary

Are crystal structures predictable?

JD Dunitz

CHEMICAL COMMUNICATIONS (2003)

Article Chemistry, Multidisciplinary

Resonance-stabilized 1,2,3-dithiazolo-1,2,3-dithiazolyls as neutral π-radical conductors

L Beer et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)

Article Chemistry, Multidisciplinary

Crystal structure prediction of small organic molecules: a second blind test

WDS Motherwell et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2002)

Article Chemistry, Multidisciplinary

Fast estimation of crystal densities

DWM Hofmann

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2002)

Article Chemistry, Applied

Dealing with the impact of ritonavir polymorphs on the late stages of bulk drug process development

SR Chemburkar et al.

ORGANIC PROCESS RESEARCH & DEVELOPMENT (2000)

Article Chemistry, Multidisciplinary

A test of crystal structure prediction of small organic molecules

JPM Lommerse et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2000)